Information card for entry 4341260

Structure parameters

• Formula: C138 H176 B2 N12 Ni4 O4 S6
• Calculated formula: C138 H176 B2 N12 Ni4 O4 S6
• Title of publication: Encapsulation of the 4-mercaptobenzoate ligand by macrocyclic metal complexes: conversion of a metallocavitand to a metalloligand.
• Authors of publication: Lach, Jochen; Jeremies, Alexander; Breite, Daniel; Abel, Bernd; Mahns, Benjamin; Knupfer, Martin; Matulis, Vitaly; Ivashkevich, Oleg A.; Kersting, Berthold
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 20
• Pages of publication: 10825 - 10834
• a: 14.2554 ± 0.0011 Å
• b: 23.756 ± 0.002 Å
• c: 24.402 ± 0.002 Å
• α: 87.781 ± 0.007°
• β: 85.21 ± 0.007°
• γ: 89.109 ± 0.007°
• Cell volume: 8228.1 ± 1.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1622
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2534
• Weighted residual factors for all reflections included in the refinement: 0.2763
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No